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qrefine / qrefine

Quantum Refinement Module
https://qrefine.com
Apache License 2.0
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skipped tests and AssertionErrors #5

Closed hokru closed 6 years ago

hokru commented 7 years ago

I installed a recent phenix nightly build (dev-2919 few days old) and followed the bootstrap installation for qrefine, which seemed to install fine. Some of the tests are skipped and some python errors appear: test.output.txt

I only find few tst_xx.log files, not all. Where can I find more output from the tests? Why are some skipped? How to interpret the assertion errors?

pafonine commented 7 years ago

Holger,

some tests may be skipped if you don't have required programs installed, such as QM engine (TeraChem, etc).

Hope others comment on failing tests.

Pavel

On 10/23/17 13:41, Holger Kruse wrote:

I installed a recent phenix nightly build (dev-2919 few days old) and followed the bootstrap installation for qrefine, which seemed to install fine. Some of the tests are skipped and some python errors appear: test.output.txt https://github.com/qrefine/qrefine/files/1406572/test.output.txt

I only find few tst_xx.log files, not all. Where can I find more output from the tests? Why are some skipped? How to interpret the assertion errors?

— You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub https://github.com/qrefine/qrefine/issues/5, or mute the thread https://github.com/notifications/unsubscribe-auth/APZiaf8m_-nesvdsasXzWJA0NQOSzrTpks5svG1agaJpZM4QCoo7.

nwmoriarty commented 7 years ago

The test failure in tst_00 is consistent with the BuildBot but the error in tst_18 is not.

What OS are you using? Do you have a QM package in mind?

Cheers

Nigel

Nigel W. Moriarty Building 33R0349, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : NWMoriarty@LBL.gov Fax : 510-486-5909 Web : CCI.LBL.gov

On Mon, Oct 23, 2017 at 5:02 AM, Pavel Afonine notifications@github.com wrote:

Holger,

some tests may be skipped if you don't have required programs installed, such as QM engine (TeraChem, etc).

Hope others comment on failing tests.

Pavel

On 10/23/17 13:41, Holger Kruse wrote:

I installed a recent phenix nightly build (dev-2919 few days old) and followed the bootstrap installation for qrefine, which seemed to install fine. Some of the tests are skipped and some python errors appear: test.output.txt https://github.com/qrefine/qrefine/files/1406572/test.output.txt

I only find few tst_xx.log files, not all. Where can I find more output from the tests? Why are some skipped? How to interpret the assertion errors?

— You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub https://github.com/qrefine/qrefine/issues/5, or mute the thread https://github.com/notifications/unsubscribe-auth/APZiaf8m_- nesvdsasXzWJA0NQOSzrTpks5svG1agaJpZM4QCoo7.

— You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub https://github.com/qrefine/qrefine/issues/5#issuecomment-338636930, or mute the thread https://github.com/notifications/unsubscribe-auth/AA-IPBV0_l6Zin-sMF9rloaOdD1QjlOHks5svIBmgaJpZM4QCoo7 .

hokru commented 7 years ago

older Debian Linux. For now I plan to use Turbomole.

for tst_18 I have an output pointing to calculater.py#L140

Initial r_work=0.0778 r_free=0.0756

restart info will be stored in tst_18/h_altconf_complete.rst.pickle

start 0 Rw: 0.0778 Rf: 0.0756 Rf-Rw: -0.0022 rmsd(b): 0.0175 rws: 1.0 n_fev: 0 STOP: /home/kruse/Progs/phenix-dev-2919/modules/qrefine/calculator.py(140)